CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-572.212474
Energy at 298.15K	-572.223983
HF Energy	-572.212474
Nuclear repulsion energy	753.225939

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3101	0.00
2	A_g	3222	3091	0.00
3	A_g	3212	3082	0.00
4	A_g	3202	3072	0.00
5	A_g	3191	3062	0.00
6	A_g	1678	1610	0.00
7	A_g	1660	1592	0.00
8	A_g	1596	1531	0.00
9	A_g	1515	1453	0.00
10	A_g	1493	1432	0.00
11	A_g	1387	1330	0.00
12	A_g	1336	1282	0.00
13	A_g	1223	1174	0.00
14	A_g	1179	1132	0.00
15	A_g	1171	1124	0.00
16	A_g	1099	1055	0.00
17	A_g	1051	1008	0.00
18	A_g	1020	979	0.00
19	A_g	949	910	0.00
20	A_g	684	657	0.00
21	A_g	624	599	0.00
22	A_g	309	296	0.00
23	A_g	226	217	0.00
24	A_u	1022	981	0.82
25	A_u	1005	964	0.00
26	A_u	966	927	9.41
27	A_u	867	832	0.03
28	A_u	807	774	63.20
29	A_u	710	681	92.84
30	A_u	563	540	16.04
31	A_u	418	401	0.01
32	A_u	309	297	0.60
33	A_u	64	62	1.49
34	A_u	22	21	0.02
35	B_g	1022	980	0.00
36	B_g	1005	964	0.00
37	B_g	961	922	0.00
38	B_g	868	833	0.00
39	B_g	787	755	0.00
40	B_g	705	677	0.00
41	B_g	493	473	0.00
42	B_g	422	404	0.00
43	B_g	258	248	0.00
44	B_g	102	98	0.00
45	B_u	3233	3102	9.75
46	B_u	3221	3091	29.22
47	B_u	3212	3081	30.73
48	B_u	3202	3072	16.44
49	B_u	3191	3062	2.30
50	B_u	1670	1602	2.49
51	B_u	1652	1585	5.08
52	B_u	1528	1465	14.23
53	B_u	1492	1432	16.21
54	B_u	1383	1327	8.74
55	B_u	1331	1277	1.59
56	B_u	1279	1227	26.84
57	B_u	1179	1131	0.31
58	B_u	1173	1126	27.34
59	B_u	1104	1059	18.05
60	B_u	1050	1007	15.92
61	B_u	1019	978	3.60
62	B_u	848	813	0.75
63	B_u	631	605	0.73
64	B_u	547	525	4.85
65	B_u	533	511	25.71
66	B_u	86	82	1.88

Unscaled Zero Point Vibrational Energy (zpe) 42099.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40390.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G**

A	B	C
0.09193	0.00985	0.00890

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.623
N2	0.005	-0.623
C3	1.270	1.228
C4	-1.270	-1.228
C5	1.275	2.622
C6	-1.275	-2.622
C7	2.478	0.524
C8	-2.478	-0.524
C9	2.478	3.315
C10	-2.478	-3.315
C11	3.674	1.220
C12	-3.674	-1.220
C13	3.678	2.614
C14	-3.678	-2.614
H15	0.321	3.137
H16	-0.321	-3.137
H17	2.447	-0.559
H18	-2.447	0.559
H19	2.479	4.399
H20	-2.479	-4.399
H21	4.614	0.677
H22	-4.614	-0.677
H23	4.621	3.152
H24	-4.621	-3.152

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
N1		1.2464	1.4118	2.2420	2.3738	3.4846	2.4856	2.7258	3.6622	4.6498	3.7274	4.1054	4.1875	4.8962	2.5352	3.7737	2.7229	2.4429	4.5203	5.5987	4.6193	4.7879	5.2723	5.9628
N2	1.2464		2.2420	1.4118	3.4846	2.3738	2.7258	2.4856	4.6498	3.6622	4.1054	3.7274	4.8962	4.1875	3.7737	2.5352	2.4429	2.7229	5.5987	4.5203	4.7879	4.6193	5.9628	5.2723
C3	1.4118	2.2420		3.5336	1.3938	4.6153	1.3983	4.1376	2.4110	5.8895	2.4038	5.5169	2.7787	6.2652	2.1322	4.6463	2.1400	3.7775	3.3939	6.7621	3.3885	6.1844	3.8637	7.3410
C4	2.2420	1.4118	3.5336		4.6153	1.3938	4.1376	1.3983	5.8895	2.4110	5.5169	2.4038	6.2652	2.7787	4.6463	2.1322	3.7775	2.1400	6.7621	3.3939	6.1844	3.3885	7.3410	3.8637
C5	2.3738	3.4846	1.3938	4.6153		5.8311	2.4185	4.8973	1.3881	7.0235	2.7785	6.2652	2.4030	7.2081	1.0846	5.9762	3.3900	4.2561	2.1469	7.9620	3.8636	6.7497	3.3871	8.2525
C6	3.4846	2.3738	4.6153	1.3938	5.8311		4.8973	2.4185	7.0235	1.3881	6.2652	2.7785	7.2081	2.4030	5.9762	1.0846	4.2561	3.3900	7.9620	2.1469	6.7497	3.8636	8.2525	3.3871
C7	2.4856	2.7258	1.3983	4.1376	2.4185	4.8973		5.0659	2.7909	6.2688	1.3835	6.3944	2.4107	6.9102	3.3888	4.6085	1.0832	4.9259	3.8756	6.9866	2.1408	7.1926	3.3912	7.9942
C8	2.7258	2.4856	4.1376	1.3983	4.8973	2.4185	5.0659		6.2688	2.7909	6.3944	1.3835	6.9102	2.4107	4.6085	3.3888	4.9259	1.0832	6.9866	3.8756	7.1926	2.1408	7.9942	3.3912
C9	3.6622	4.6498	2.4110	5.8895	1.3881	7.0235	2.7909	6.2688		8.2771	2.4122	7.6425	1.3895	8.5473	2.1644	7.0329	3.8737	5.6440	1.0847	9.1695	3.3939	8.1377	2.1485	9.6028
C10	4.6498	3.6622	5.8895	2.4110	7.0235	1.3881	6.2688	2.7909	8.2771		7.6425	2.4122	8.5473	1.3895	7.0329	2.1644	5.6440	3.8737	9.1695	1.0847	8.1377	3.3939	9.6028	2.1485
C11	3.7274	4.1054	2.4038	5.5169	2.7785	6.2652	1.3835	6.3944	2.4122	7.6425		7.7423	1.3948	8.2920	3.8626	5.9112	2.1605	6.1570	3.3967	8.3328	1.0852	8.5017	2.1522	9.3763
C12	4.1054	3.7274	5.5169	2.4038	6.2652	2.7785	6.3944	1.3835	7.6425	2.4122	7.7423		8.2920	1.3948	5.9112	3.8626	6.1570	2.1605	8.3328	3.3967	8.5017	1.0852	9.3763	2.1522
C13	4.1875	4.8962	2.7787	6.2652	2.4030	7.2081	2.4107	6.9102	1.3895	8.5473	1.3948	8.2920		9.0256	3.3977	7.0055	3.4038	6.4615	2.1501	9.3333	2.1517	8.9211	1.0850	10.1059
C14	4.8962	4.1875	6.2652	2.7787	7.2081	2.4030	6.9102	2.4107	8.5473	1.3895	8.2920	1.3948	9.0256		7.0055	3.3977	6.4615	3.4038	9.3333	2.1501	8.9211	2.1517	10.1059	1.0850
H15	2.5352	3.7737	2.1322	4.6463	1.0846	5.9762	3.3888	4.6085	2.1644	7.0329	3.8626	5.9112	3.3977	7.0055		6.3073	4.2643	3.7832	2.5002	8.0400	4.9477	6.2367	4.2995	7.9988
H16	3.7737	2.5352	4.6463	2.1322	5.9762	1.0846	4.6085	3.3888	7.0329	2.1644	5.9112	3.8626	7.0055	3.3977	6.3073		3.7832	4.2643	8.0400	2.5002	6.2367	4.9477	7.9988	4.2995
H17	2.7229	2.4429	2.1400	3.7775	3.3900	4.2561	1.0832	4.9259	3.8737	5.6440	2.1605	6.1570	3.4038	6.4615	4.2643	3.7832		5.0211	4.9584	6.2467	2.4937	7.0620	4.3008	7.5288
H18	2.4429	2.7229	3.7775	2.1400	4.2561	3.3900	4.9259	1.0832	5.6440	3.8737	6.1570	2.1605	6.4615	3.4038	3.7832	4.2643	5.0211		6.2467	4.9584	7.0620	2.4937	7.5288	4.3008
H19	4.5203	5.5987	3.3939	6.7621	2.1469	7.9620	3.8756	6.9866	1.0847	9.1695	3.3967	8.3328	2.1501	9.3333	2.5002	8.0400	4.9584	6.2467		10.0997	4.2910	8.7220	2.4777	10.3652
H20	5.5987	4.5203	6.7621	3.3939	7.9620	2.1469	6.9866	3.8756	9.1695	1.0847	8.3328	3.3967	9.3333	2.1501	8.0400	2.5002	6.2467	4.9584	10.0997		8.7220	4.2910	10.3652	2.4777
H21	4.6193	4.7879	3.3885	6.1844	3.8636	6.7497	2.1408	7.1926	3.3939	8.1377	1.0852	8.5017	2.1517	8.9211	4.9477	6.2367	2.4937	7.0620	4.2910	8.7220		9.3258	2.4758	9.9965
H22	4.7879	4.6193	6.1844	3.3885	6.7497	3.8636	7.1926	2.1408	8.1377	3.3939	8.5017	1.0852	8.9211	2.1517	6.2367	4.9477	7.0620	2.4937	8.7220	4.2910	9.3258		9.9965	2.4758
H23	5.2723	5.9628	3.8637	7.3410	3.3871	8.2525	3.3912	7.9942	2.1485	9.6028	2.1522	9.3763	1.0850	10.1059	4.2995	7.9988	4.3008	7.5288	2.4777	10.3652	2.4758	9.9965		11.1871
H24	5.9628	5.2723	7.3410	3.8637	8.2525	3.3871	7.9942	3.3912	9.6028	2.1485	9.3763	2.1522	10.1059	1.0850	7.9988	4.2995	7.5288	4.3008	10.3652	2.4777	9.9965	2.4758	11.1871

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.870	N1	C3	C5	115.577
N1	C3	C7	124.387	N2	N1	C3	114.870
N2	C4	C6	115.577	N2	C4	C8	124.387
C3	C5	C9	120.149	C3	C5	H15	118.166
C3	C7	C11	119.556	C3	C7	H17	118.620
C4	C6	C10	120.149	C4	C6	H16	118.166
C4	C8	C12	119.556	C4	C8	H18	118.620
C5	C3	C7	120.036	C5	C9	C13	119.803
C5	C9	H19	120.004	C6	C4	C8	120.036
C6	C10	C14	119.803	C6	C10	H20	120.004
C7	C11	C13	120.378	C7	C11	H21	119.776
C8	C12	C14	120.378	C8	C12	H22	119.776
C9	C5	H15	121.685	C9	C13	C11	120.079
C9	C13	H23	120.017	C10	C6	H16	121.685
C10	C14	C12	120.079	C10	C14	H24	120.017
C11	C7	H17	121.824	C11	C13	H23	119.904
C12	C8	H18	121.824	C12	C14	H24	119.904
C13	C9	H19	120.193	C13	C11	H21	119.846
C14	C10	H20	120.193	C14	C12	H22	119.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.229
2	N	-0.229
3	C	0.048
4	C	0.048
5	C	-0.060
6	C	-0.060
7	C	-0.017
8	C	-0.017
9	C	-0.106
10	C	-0.106
11	C	-0.112
12	C	-0.112
13	C	-0.090
14	C	-0.090
15	H	0.114
16	H	0.114
17	H	0.123
18	H	0.123
19	H	0.109
20	H	0.109
21	H	0.110
22	H	0.110
23	H	0.110
24	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-66.031	4.968	0.000
y	4.968	-68.504	0.000
z	0.000	0.000	-86.749

Traceless
	x	y	z
x	11.596	4.968	0.000
y	4.968	7.886	0.000
z	0.000	0.000	-19.482

Polar
3z²-r²	-38.964
x²-y²	2.473
xy	4.968
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	34.356	10.580	0.000
y	10.580	30.199	0.000
z	0.000	0.000	8.656

<r²> (average value of r²) Å²

<r²>	1087.266
(<r²>)^1/2	32.974

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)